Receptor
PDB id Resolution Class Description Source Keywords
1GP6 1.75 Å EC: 1.14.11.19 ANTHOCYANIDIN SYNTHASE FROM ARABIDOPSIS THALIANA COMPLEXED WITH TRANS-DIHYDROQUERCETIN (WITH 30 MIN EXPOSURE TO O2) ARABIDOPSIS THALIANA OXIDOREDUCTASE OXYGENASE 2-OXOGLUTARATE DEPENDENT DIOXYGENFLAVONOID BIOSYNTHESIS
Ref.: STRUCTURE AND MECHANISM OF ANTHOCYANIDIN SYNTHASE F ARABIDOPSIS THALIANA. STRUCTURE V. 10 93 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DH2 A:385;
Valid;
none;
submit data
304.252 C15 H12 O7 c1cc(...
FE2 A:390;
Part of Protein;
none;
submit data
55.845 Fe [Fe+2...
MES A:375;
A:376;
Invalid;
Invalid;
none;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
QUE A:380;
Valid;
none;
submit data
302.236 C15 H10 O7 c1cc(...
SIN A:370;
Valid;
none;
submit data
118.088 C4 H6 O4 C(CC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1GP6 1.75 Å EC: 1.14.11.19 ANTHOCYANIDIN SYNTHASE FROM ARABIDOPSIS THALIANA COMPLEXED WITH TRANS-DIHYDROQUERCETIN (WITH 30 MIN EXPOSURE TO O2) ARABIDOPSIS THALIANA OXIDOREDUCTASE OXYGENASE 2-OXOGLUTARATE DEPENDENT DIOXYGENFLAVONOID BIOSYNTHESIS
Ref.: STRUCTURE AND MECHANISM OF ANTHOCYANIDIN SYNTHASE F ARABIDOPSIS THALIANA. STRUCTURE V. 10 93 2002
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1GP4 - AKG C5 H6 O5 C(CC(=O)O)....
2 1GP6 - QUE C15 H10 O7 c1cc(c(cc1....
3 1GP5 - DH2 C15 H12 O7 c1cc(c(cc1....
4 2BRT - NAR C15 H12 O5 c1cc(ccc1[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1GP4 - AKG C5 H6 O5 C(CC(=O)O)....
2 1GP6 - QUE C15 H10 O7 c1cc(c(cc1....
3 1GP5 - DH2 C15 H12 O7 c1cc(c(cc1....
4 2BRT - NAR C15 H12 O5 c1cc(ccc1[....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1GP4 - AKG C5 H6 O5 C(CC(=O)O)....
2 1GP6 - QUE C15 H10 O7 c1cc(c(cc1....
3 1GP5 - DH2 C15 H12 O7 c1cc(c(cc1....
4 2BRT - NAR C15 H12 O5 c1cc(ccc1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DH2; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 DQH 1 1
2 DH2 1 1
3 KXN 0.434783 0.875
4 28E 0.434783 0.875
Ligand no: 2; Ligand: QUE; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 QUE 1 1
2 IRH 0.704918 0.882353
3 KMP 0.678571 0.967742
4 J8G 0.65 0.882353
5 MYC 0.649123 1
6 MYU 0.57377 1
7 MRI 0.557377 0.967742
8 FSE 0.52459 0.967742
9 6JM 0.516129 0.967742
10 CC6 0.515625 0.967742
11 QCT 0.481013 0.885714
12 HW2 0.47561 0.756098
13 LU2 0.454545 1
14 NRA 0.40625 0.903226
15 RUT 0.402062 0.738095
Ligand no: 3; Ligand: SIN; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 SIN 1 1
2 3OH 0.6 0.65
3 SHF 0.588235 0.684211
4 GUA 0.5625 0.882353
5 0L1 0.5625 0.833333
6 BUA 0.5625 0.611111
7 SLP 0.5625 0.6
8 AKG 0.526316 0.833333
9 MLA 0.5 0.722222
10 2IT 0.5 0.625
11 PML 0.5 0.789474
12 AZ1 0.473684 0.75
13 SSN 0.473684 0.866667
14 OKG 0.454545 0.7
15 TCE 0.45 0.625
16 SHO 0.428571 0.619048
17 9J3 0.416667 0.608696
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1GP6; Ligand: QUE; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 1gp6.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 5C3R HMU 38.7755
2 5C3R AKG 38.7755
3 5C3R AKG 38.7755
4 5C3R HMU 38.7755
5 5C3R HMU 38.7755
6 5C3R AKG 38.7755
Pocket No.: 2; Query (leader) PDB : 1GP6; Ligand: DH2; Similar sites found with APoc: 6
This union binding pocket(no: 2) in the query (biounit: 1gp6.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 5C3R AKG 38.7755
2 5C3R HMU 38.7755
3 5C3R AKG 38.7755
4 5C3R HMU 38.7755
5 5C3R HMU 38.7755
6 5C3R AKG 38.7755
Pocket No.: 3; Query (leader) PDB : 1GP6; Ligand: SIN; Similar sites found with APoc: 6
This union binding pocket(no: 3) in the query (biounit: 1gp6.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 5C3R AKG 38.7755
2 5C3R HMU 38.7755
3 5C3R AKG 38.7755
4 5C3R HMU 38.7755
5 5C3R HMU 38.7755
6 5C3R AKG 38.7755
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